REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sak_1_B DATA FIRST_RESID 319 DATA SEQUENCE KKKPLDGEYF TLQIRGRERF EMFRELNEAL ELKDAQAGKE PG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 319 K HA 0.000 4.330 4.320 0.017 0.000 0.191 319 K C 0.000 176.607 176.600 0.012 0.000 0.988 319 K CA 0.000 56.295 56.287 0.013 0.000 0.838 319 K CB 0.000 32.505 32.500 0.009 0.000 1.064 320 K N 1.768 122.176 120.400 0.013 0.000 2.144 320 K HA 0.087 4.412 4.320 0.008 0.000 0.270 320 K C -0.446 176.165 176.600 0.018 0.000 1.005 320 K CA -0.482 55.812 56.287 0.012 0.000 0.932 320 K CB 0.460 32.966 32.500 0.010 0.000 1.021 320 K HN -0.370 7.888 8.250 0.013 0.000 0.462 321 K N 0.644 121.053 120.400 0.017 0.000 6.098 321 K HA -0.072 4.260 4.320 0.020 0.000 0.538 321 K C -1.806 174.822 176.600 0.045 0.000 1.338 321 K CA 0.029 56.331 56.287 0.025 0.000 1.473 321 K CB -1.072 31.444 32.500 0.025 0.000 1.815 321 K HN 0.252 8.508 8.250 0.011 0.000 0.359 322 P HA 0.007 4.493 4.420 0.110 0.000 0.249 322 P C -0.590 176.820 177.300 0.185 0.000 1.241 322 P CA 0.059 63.211 63.100 0.087 0.000 0.781 322 P CB 0.432 32.125 31.700 -0.010 0.000 1.088 323 L N -1.711 119.584 121.223 0.121 0.000 2.912 323 L HA -0.096 4.360 4.340 0.192 0.000 0.246 323 L C -0.429 176.497 176.870 0.095 0.000 1.371 323 L CA -0.473 54.444 54.840 0.129 0.000 1.196 323 L CB -2.351 39.745 42.059 0.062 0.000 1.596 323 L HN -0.266 7.861 8.230 0.074 0.148 0.429 324 D N 2.022 122.486 120.400 0.107 0.000 2.063 324 D HA -0.002 4.638 4.640 0.001 0.000 0.289 324 D C 0.470 176.701 176.300 -0.114 0.000 1.111 324 D CA 0.250 54.243 54.000 -0.013 0.000 1.023 324 D CB 0.370 41.153 40.800 -0.027 0.000 1.152 324 D HN -0.450 7.954 8.370 0.232 0.105 0.465 325 G N -1.265 107.402 108.800 -0.222 0.000 2.544 325 G HA2 -0.125 3.766 3.960 -0.114 0.000 0.242 325 G HA3 -0.125 3.717 3.960 -0.196 0.000 0.242 325 G C -0.529 174.128 174.900 -0.406 0.000 1.247 325 G CA -0.630 44.336 45.100 -0.223 0.000 0.840 325 G HN -0.160 7.996 8.290 -0.223 0.000 0.578 326 E N 1.126 121.189 120.200 -0.228 0.000 2.452 326 E HA -0.227 3.995 4.350 -0.214 0.000 0.261 326 E C -0.978 175.204 176.600 -0.697 0.000 0.987 326 E CA 0.649 56.840 56.400 -0.348 0.000 0.926 326 E CB 0.640 30.191 29.700 -0.249 0.000 0.934 326 E HN 0.031 8.340 8.360 -0.085 0.000 0.452 327 Y N 0.993 120.944 120.300 -0.582 0.000 2.335 327 Y HA 0.119 4.525 4.550 -0.239 0.000 0.323 327 Y C -0.069 175.286 175.900 -0.908 0.000 1.224 327 Y CA 0.159 57.971 58.100 -0.480 0.000 1.241 327 Y CB 0.877 39.195 38.460 -0.236 0.000 1.235 327 Y HN 0.096 8.351 8.280 -0.042 0.000 0.492 328 F N 0.147 120.180 119.950 0.139 0.000 2.726 328 F HA 0.445 5.016 4.527 0.073 0.000 0.324 328 F C -0.809 175.031 175.800 0.067 0.000 1.140 328 F CA -0.922 57.122 58.000 0.073 0.000 0.964 328 F CB 2.116 41.130 39.000 0.024 0.000 1.399 328 F HN -0.076 8.330 8.300 0.178 0.000 0.491 329 T N 0.703 115.412 114.554 0.259 0.000 2.916 329 T HA 0.262 4.692 4.350 0.134 0.000 0.305 329 T C -1.663 173.094 174.700 0.096 0.000 1.119 329 T CA -0.564 61.621 62.100 0.142 0.000 1.008 329 T CB 1.500 70.430 68.868 0.102 0.000 1.129 329 T HN 0.041 8.469 8.240 0.314 0.000 0.480 330 L N 2.039 123.296 121.223 0.056 0.000 2.464 330 L HA 0.313 4.653 4.340 -0.000 0.000 0.266 330 L C -1.055 175.818 176.870 0.006 0.000 0.965 330 L CA 0.096 54.936 54.840 -0.000 0.000 0.833 330 L CB 3.314 45.332 42.059 -0.069 0.000 1.296 330 L HN 0.010 8.282 8.230 0.069 0.000 0.405 331 Q N 4.051 123.850 119.800 -0.001 0.000 2.286 331 Q HA 0.145 4.510 4.340 0.042 0.000 0.257 331 Q C -0.638 175.365 176.000 0.004 0.000 0.941 331 Q CA -0.068 55.745 55.803 0.016 0.000 0.912 331 Q CB 0.813 29.557 28.738 0.010 0.000 1.192 331 Q HN 0.152 8.416 8.270 -0.010 0.000 0.410 332 I N 3.450 124.057 120.570 0.061 0.000 2.411 332 I HA 0.084 4.260 4.170 0.009 0.000 0.284 332 I C -0.583 175.607 176.117 0.122 0.000 1.012 332 I CA -0.931 60.418 61.300 0.082 0.000 1.119 332 I CB 0.742 38.844 38.000 0.169 0.000 1.261 332 I HN 0.235 8.505 8.210 0.100 0.000 0.448 333 R N 7.346 127.901 120.500 0.090 0.000 2.641 333 R HA 0.001 4.377 4.340 0.059 0.000 0.269 333 R C 0.009 176.377 176.300 0.113 0.000 1.074 333 R CA 0.348 56.496 56.100 0.080 0.000 1.133 333 R CB 1.129 31.464 30.300 0.058 0.000 1.029 333 R HN 0.507 8.819 8.270 0.070 0.000 0.488 334 G N 2.784 111.637 108.800 0.087 0.000 2.879 334 G HA2 -0.182 3.818 3.960 0.068 0.000 0.686 334 G HA3 -0.182 3.843 3.960 0.109 0.000 0.686 334 G C -0.956 174.021 174.900 0.129 0.000 1.115 334 G CA -0.519 44.638 45.100 0.096 0.000 0.770 334 G HN 0.119 8.445 8.290 0.059 0.000 0.601 335 R N 1.321 121.880 120.500 0.099 0.000 2.075 335 R HA -0.179 4.233 4.340 0.121 0.000 0.220 335 R C 1.238 177.644 176.300 0.176 0.000 1.118 335 R CA 2.505 58.676 56.100 0.117 0.000 0.986 335 R CB 0.203 30.535 30.300 0.054 0.000 0.884 335 R HN 0.448 8.761 8.270 0.071 0.000 0.439 336 E N -0.712 119.559 120.200 0.118 0.000 2.085 336 E HA -0.355 4.052 4.350 0.095 0.000 0.194 336 E C 2.337 179.002 176.600 0.109 0.000 0.994 336 E CA 3.273 59.731 56.400 0.097 0.000 0.801 336 E CB -0.600 29.134 29.700 0.055 0.000 0.743 336 E HN 0.496 8.910 8.360 0.090 0.000 0.453 337 R N -1.745 118.836 120.500 0.134 0.000 2.081 337 R HA -0.273 4.088 4.340 0.033 0.000 0.235 337 R C 1.854 178.303 176.300 0.249 0.000 1.131 337 R CA 3.046 59.234 56.100 0.147 0.000 0.960 337 R CB -0.402 30.025 30.300 0.211 0.000 0.856 337 R HN 0.077 8.423 8.270 0.134 0.004 0.436 338 F N 0.341 120.389 119.950 0.164 0.000 2.046 338 F HA -0.443 4.242 4.527 0.263 0.000 0.297 338 F C 1.379 177.265 175.800 0.143 0.000 1.123 338 F CA 3.520 61.627 58.000 0.179 0.000 1.199 338 F CB -0.012 39.050 39.000 0.103 0.000 0.972 338 F HN -0.722 7.731 8.300 0.391 0.082 0.474 339 E N -1.609 118.705 120.200 0.190 0.000 2.130 339 E HA -0.566 3.776 4.350 -0.013 0.000 0.196 339 E C 2.549 179.095 176.600 -0.090 0.000 0.998 339 E CA 2.983 59.404 56.400 0.035 0.000 0.806 339 E CB -0.426 29.344 29.700 0.117 0.000 0.738 339 E HN -0.445 8.148 8.360 0.389 0.000 0.459 340 M N -0.103 119.446 119.600 -0.084 0.000 2.067 340 M HA -0.404 3.991 4.480 -0.141 0.000 0.260 340 M C 2.007 178.163 176.300 -0.240 0.000 1.069 340 M CA 3.946 59.137 55.300 -0.181 0.000 1.117 340 M CB 0.107 32.554 32.600 -0.256 0.000 1.334 340 M HN -0.697 7.484 8.290 -0.021 0.096 0.407 341 F N -1.752 118.098 119.950 -0.165 0.000 2.102 341 F HA -0.433 4.025 4.527 -0.115 0.000 0.298 341 F C 1.822 177.479 175.800 -0.239 0.000 1.105 341 F CA 4.353 62.245 58.000 -0.180 0.000 1.239 341 F CB -0.556 38.334 39.000 -0.182 0.000 0.991 341 F HN -0.109 8.139 8.300 -0.086 0.000 0.474 342 R N -0.473 119.896 120.500 -0.218 0.000 2.103 342 R HA -0.615 3.600 4.340 -0.208 0.000 0.242 342 R C 1.564 177.801 176.300 -0.104 0.000 1.142 342 R CA 4.263 60.215 56.100 -0.246 0.000 0.960 342 R CB -0.283 29.777 30.300 -0.400 0.000 0.858 342 R HN 0.380 8.425 8.270 -0.376 0.000 0.439 343 E N -0.372 119.770 120.200 -0.096 0.000 2.038 343 E HA -0.313 4.012 4.350 -0.043 0.000 0.195 343 E C 2.436 179.011 176.600 -0.042 0.000 1.000 343 E CA 3.069 59.433 56.400 -0.059 0.000 0.803 343 E CB -0.254 29.406 29.700 -0.066 0.000 0.750 343 E HN -0.536 7.664 8.360 -0.125 0.085 0.448 344 L N -1.400 119.796 121.223 -0.046 0.000 2.079 344 L HA -0.481 3.844 4.340 -0.025 0.000 0.210 344 L C 2.233 179.109 176.870 0.010 0.000 1.081 344 L CA 3.143 57.972 54.840 -0.018 0.000 0.752 344 L CB -0.671 41.380 42.059 -0.014 0.000 0.896 344 L HN -0.448 7.738 8.230 -0.073 0.000 0.433 345 N N -0.848 117.864 118.700 0.020 0.000 2.025 345 N HA -0.388 4.373 4.740 0.035 0.000 0.194 345 N C 2.056 177.574 175.510 0.013 0.000 1.044 345 N CA 3.548 56.612 53.050 0.023 0.000 0.851 345 N CB -0.310 38.187 38.487 0.016 0.000 1.036 345 N HN 0.159 8.466 8.380 0.017 0.083 0.422 346 E N 0.080 120.281 120.200 0.002 0.000 2.153 346 E HA -0.363 3.996 4.350 0.014 0.000 0.194 346 E C 2.181 178.784 176.600 0.005 0.000 0.988 346 E CA 2.779 59.182 56.400 0.006 0.000 0.811 346 E CB -0.114 29.588 29.700 0.002 0.000 0.746 346 E HN -0.001 8.353 8.360 -0.009 0.000 0.466 347 A N 0.175 122.995 122.820 -0.001 0.000 1.865 347 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 347 A C 2.080 179.665 177.584 0.002 0.000 1.191 347 A CA 3.274 55.310 52.037 -0.003 0.000 0.623 347 A CB -0.787 18.207 19.000 -0.009 0.000 0.826 347 A HN 0.209 8.254 8.150 -0.005 0.102 0.444 348 L N -2.450 118.776 121.223 0.005 0.000 2.046 348 L HA -0.483 3.860 4.340 0.004 0.000 0.208 348 L C 2.585 179.459 176.870 0.008 0.000 1.077 348 L CA 3.342 58.187 54.840 0.007 0.000 0.747 348 L CB -0.477 41.588 42.059 0.011 0.000 0.896 348 L HN -0.105 8.129 8.230 0.007 0.000 0.432 349 E N -0.935 119.272 120.200 0.012 0.000 2.160 349 E HA -0.412 3.945 4.350 0.013 0.000 0.195 349 E C 2.839 179.446 176.600 0.012 0.000 0.991 349 E CA 3.086 59.495 56.400 0.015 0.000 0.810 349 E CB -0.197 29.517 29.700 0.023 0.000 0.742 349 E HN -0.329 8.039 8.360 0.014 0.000 0.466 350 L N -0.061 121.168 121.223 0.010 0.000 2.017 350 L HA -0.328 4.018 4.340 0.010 0.000 0.208 350 L C 1.240 178.114 176.870 0.006 0.000 1.073 350 L CA 3.301 58.145 54.840 0.008 0.000 0.745 350 L CB -0.058 42.004 42.059 0.005 0.000 0.894 350 L HN 0.201 8.222 8.230 0.009 0.214 0.432 351 K N -1.010 119.393 120.400 0.004 0.000 2.057 351 K HA -0.452 3.869 4.320 0.002 0.000 0.207 351 K C 2.167 178.769 176.600 0.003 0.000 1.049 351 K CA 3.667 59.956 56.287 0.003 0.000 0.931 351 K CB -0.252 32.249 32.500 0.001 0.000 0.714 351 K HN -0.437 7.815 8.250 0.004 0.000 0.440 352 D N -0.887 119.515 120.400 0.004 0.000 2.182 352 D HA -0.309 4.332 4.640 0.002 0.000 0.201 352 D C 2.184 178.487 176.300 0.005 0.000 0.986 352 D CA 3.779 57.782 54.000 0.003 0.000 0.847 352 D CB -0.597 40.205 40.800 0.003 0.000 0.942 352 D HN 0.076 8.449 8.370 0.005 0.000 0.467 353 A N -1.574 121.250 122.820 0.007 0.000 1.898 353 A HA -0.195 4.131 4.320 0.010 0.000 0.216 353 A C 0.787 178.375 177.584 0.006 0.000 1.181 353 A CA 2.953 54.995 52.037 0.009 0.000 0.620 353 A CB -0.503 18.504 19.000 0.010 0.000 0.819 353 A HN -0.476 7.554 8.150 0.008 0.125 0.442 354 Q N -3.152 116.651 119.800 0.005 0.000 2.432 354 Q HA -0.098 4.244 4.340 0.004 0.000 0.205 354 Q C 2.199 178.201 176.000 0.003 0.000 0.945 354 Q CA 1.511 57.316 55.803 0.004 0.000 0.924 354 Q CB 0.169 28.909 28.738 0.003 0.000 1.016 354 Q HN -0.543 7.647 8.270 0.005 0.083 0.503 355 A N 0.066 122.887 122.820 0.003 0.000 1.897 355 A HA -0.121 4.199 4.320 0.001 0.000 0.215 355 A C 0.982 178.568 177.584 0.002 0.000 1.181 355 A CA 1.709 53.747 52.037 0.002 0.000 0.620 355 A CB -0.413 18.587 19.000 0.001 0.000 0.821 355 A HN 0.051 8.035 8.150 0.003 0.168 0.443 356 G N -2.196 106.606 108.800 0.003 0.000 3.234 356 G HA2 -0.062 3.900 3.960 0.002 0.000 0.221 356 G HA3 -0.062 3.901 3.960 0.004 0.000 0.221 356 G C -0.948 173.955 174.900 0.004 0.000 1.229 356 G CA -0.478 44.624 45.100 0.003 0.000 0.909 356 G HN -0.542 7.750 8.290 0.003 0.000 0.510 357 K N 1.112 121.514 120.400 0.003 0.000 2.316 357 K HA 0.007 4.330 4.320 0.004 0.000 0.289 357 K C 0.070 176.672 176.600 0.003 0.000 1.070 357 K CA -0.223 56.066 56.287 0.003 0.000 0.928 357 K CB 0.156 32.658 32.500 0.003 0.000 1.039 357 K HN -0.861 7.164 8.250 0.003 0.227 0.480 358 E N 6.303 126.505 120.200 0.003 0.000 2.508 358 E HA -0.135 4.216 4.350 0.002 0.000 0.266 358 E C -1.337 175.264 176.600 0.002 0.000 1.010 358 E CA -1.039 55.362 56.400 0.002 0.000 0.955 358 E CB -0.365 29.337 29.700 0.002 0.000 0.946 358 E HN 0.073 8.435 8.360 0.003 0.000 0.454 359 P HA -0.040 4.381 4.420 0.001 0.000 0.265 359 P C 0.098 177.399 177.300 0.001 0.000 1.222 359 P CA -0.012 63.088 63.100 0.001 0.000 0.767 359 P CB 0.267 31.968 31.700 0.001 0.000 0.801 360 G N 0.000 108.801 108.800 0.001 0.000 5.446 360 G HA2 0.000 nan 3.960 nan 0.000 0.244 360 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 360 G CA 0.000 45.101 45.100 0.001 0.000 0.502 360 G HN 0.000 8.291 8.290 0.001 0.000 0.925